6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C21H18N2O4 — CID 2925218

IUPAC6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26)
InChIKeyZOXFXPZJXICCBF-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.96
Rot. Bonds5

About 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2925218) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2925218
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC Name6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESN#Cc1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1
InChIInChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26)
InChIKeyZOXFXPZJXICCBF-UHFFFAOYSA-N
XLogP3.96
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Oxo-5-(4-phenoxyanilino)-3-phenylpentanoic acid
CID 2812801
N-(4-Ethoxy-phenyl)-3-(4-methyl-benzyl)-succinamic acid
CID 3109040
2-{[4-(Benzyloxy)phenyl]carbamoyl}cyclohexanecarboxylic acid
CID 4621430
2-(3,5-Dimethylbenzyl)-4-[(4-ethoxyphenyl)amino]-4-oxobutanoic acid
CID 20417838
6-[(4-Ethoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2849881
(1S,2S)-Cyclohexane-1,2-dicarboxylic acid 1-[(4-benzyloxy-phenyl)-amide] 2-hydroxyamide
CID 44356906
6-[(4-Ethoxyphenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2933378
(3S)-3-amino-4-oxo-4-[(4-phenylmethoxyphenyl)amino]butanoic acid
CID 24768559
(3R)-3-amino-3-{[4-(benzyloxy)phenyl]carbamoyl}propanoic acid
CID 24901602
(2S)-2-amino-3-{[4-(benzyloxy)phenyl]carbamoyl}propanoic acid
CID 24901603
5-Oxo-5-(4-phenylmethoxyanilino)pentanoic acid
CID 4566654
6-{[4-(3-Methylphenoxy)phenyl]carbamoyl}cyclohex-3-ene-1-carboxylic acid
CID 2883070

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2925218) is 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is N#Cc1ccc(Oc2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cc1.
What is the InChIKey of 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZOXFXPZJXICCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4/c22-13-14-5-9-16(10-6-14)27-17-11-7-15(8-12-17)23-20(24)18-3-1-2-4-19(18)21(25)26/h1-2,5-12,18-19H,3-4H2,(H,23,24)(H,25,26).
What are the key properties of 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(4-cyanophenoxy)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2925218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).